Amyl salicylate

Amyl salicylate




Predicted Absorption properties
PropertyToolInterpretationProbability/Value
Caco-2 permeabilityadmetSARYes-
pkCSMHigh1.294 cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSMHigh91.861 %
SwissADMEHigh-
Human Oral BioavailabilityadmetSARYes-
Log Kp (Skin permeation)pkCSMHigh-2.639 cm/h
SwissADME--3.9 cm/s
Predicted Distribution properties
PropertyToolInterpretationProbability/Value
P-glycoprotein substrateadmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
P-glycoprotein inhibitoradmetSARNo-
vNNNo Prediction-
P-glycoprotein inhibitor IpkCSMNo-
P-glycoprotein inhibitor IIpkCSMNo-
Blood Brain BarrieradmetSARYes-
pkCSMModerate0.276 logBB
SwissADMEYes-
vNNNo-
CNS permeabilitypkCSMModerate-2.083 logPS
Fraction unbound in humanpkCSM-0.342
Plasma protein bindingadmetSAR100%1.101
Subcellular localizationadmetSARMitochondria-
Steady state volume of distribution (VDss)pkCSMModerate0.248 L/Kg
Predicted Metabolism properties
PropertyToolInterpretationProbability/Value
CYP1A2 inhibitoradmetSARYes
pkCSMYes-
SwissADMEYes-
vNNYes-
CYP2C19 inhibitoradmetSARYes-
pkCSMNo-
SwissADMEYes-
vNNYes-
CYP2C9 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP2C9 substrateadmetSARNo-
CYP2D6 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2D6 substrateadmetSARNo-
pkCSMNo-
CYP3A4 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP3A4 substrateadmetSARNo-
pkCSMNo-
CYP inhibitory promiscuityadmetSARNo-
Human Liver Microsomal (HLM) stability assayvNNNo Prediction-
OATP2B1 inhibitoradmetSARNo-
OATP1B1 inhibitoradmetSARYes-
OATP1B3 inhibitoradmetSARYes-
MATE1 inhibitoradmetSAR0.94-
BSEP inhibitoradmetSARNo-
UGT catalysisadmetSARYes-
Predicted Excretion properties
PropertyToolInterpretationProbability/Value
Renal OCT2 inhibitoradmetSARNo-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-0.745 ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-1.799 kg/mol
Acute oral toxicity classadmetSARIII-
BiodegradationadmetSARYes-
ToxtreeClass 1 (easily biodegradable chemical)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeLow (Class I)-
CytotoxicityvNNNo Prediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARNo-
pkCSMNo-
vNNNo-
Human Ether-a-go-go-Related Gene InhibitoradmetSARNo
vNNNo-
Human Ether-a-go-go-Related Gene Inhibitor IpkCSMNo-
Human Ether-a-go-go-Related Gene Inhibitor IIpkCSMNo-
Mitochondrial Membrane Potential (MMP)vNNNo-
Maximum Recommended Tolerated Dose (MRTD)pkCSMHigh0.874 mg/kg/day
vNN-543 mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-1.779 mol/kg (LD50)
pkCSM-2.389 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNo-
Skin sensitisationpkCSMNo-
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